The CP2K project : input section BECKE_RESTRAINT

Section BECKE_RESTRAINT

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%DFT%QS%BECKE_RESTRAINT.

Use Becke weight population in a restraint/constraint. This section can not be repeated and can not be optional.

Subsections

Section keywords

Keyword descriptions

STRENGTH
STRENGTH {real}
force constant of the restraint
This optional keyword expects a real. Default value: 1.0000000000000001E-01
TARGET
TARGET {real}
target value of the restraint
This optional keyword expects a real. Default value: 1.0000000000000000E+00
ATOMS
ATOMS {integer} {integer} .. {integer}
Specifies the list of atoms that is summed in the restraint
This required keyword expects a list of integers
COEFF
COEFF 1.0 -1.0
Defines the the coefficient of the atom in the atom list (default is one)
This optional keyword expects a list of reals
FUNCTIONAL_FORM
FUNCTIONAL_FORM RESTRAINT
Specifies the functional form of the term added
This optional keyword expects a keyword. Default value: RESTRAINT
valid keywords:
  • RESTRAINT: Harmonic potential: s*(q-t)**2
  • CONSTRAINT: Constraint form: s*(q-t)
TYPE_OF_DENSITY
TYPE_OF_DENSITY (FULL|SPIN)
Specifies the type of density used for the fitting
This optional keyword expects a keyword. Default value: FULL
valid keywords:
  • FULL: Full density
  • SPIN: Spin density


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